4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one

C14H15F3N2O — CID 20750363

IUPAC4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)11-9-6-4-5-7-10(9)19(12(20)18-11)8-14(15,16)17/h4-7H,8H2,1-3H3
InChIKeySBJUMRBITWIDML-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.26
Rot. Bonds1

About 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one

4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one (PubChem CID 20750363) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one
PubChem CID20750363
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one
SMILESCC(C)(C)c1nc(=O)n(CC(F)(F)F)c2ccccc12
InChIInChI=1S/C14H15F3N2O/c1-13(2,3)11-9-6-4-5-7-10(9)19(12(20)18-11)8-14(15,16)17/h4-7H,8H2,1-3H3
InChIKeySBJUMRBITWIDML-UHFFFAOYSA-N
XLogP3.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one?
The IUPAC name of 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one (CID 20750363) is 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one?
The canonical SMILES for 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one is CC(C)(C)c1nc(=O)n(CC(F)(F)F)c2ccccc12.
What is the InChIKey of 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one?
The InChIKey is SBJUMRBITWIDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-13(2,3)11-9-6-4-5-7-10(9)19(12(20)18-11)8-14(15,16)17/h4-7H,8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one?
4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one has a molecular weight of 284.28 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2,2,2-trifluoroethyl)quinazolin-2-one is sourced from PubChem (CID 20750363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).